Transfluthrin_CONF57_octanol

Title:	Transfluthrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464875
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF57_octanol
Cl	-1.455202	1.799213	0.240676
Cl	-3.930486	2.892529	-0.765839
F	1.297088	0.481461	1.746853
F	3.750954	-1.807624	-1.555417
F	5.135459	0.409189	-2.058111
F	2.678961	2.704660	1.227794
O	0.361830	-1.778377	-0.097437
O	-0.594713	-1.999365	1.919404
C	-3.237556	-2.167543	0.231776
C	-1.918646	-1.444206	0.005829
C	-3.052927	-0.786428	0.760109
C	-3.330510	-3.315053	1.205988
C	-4.074822	-2.366084	-1.008292
C	-3.733411	0.384361	0.164237
C	-0.681774	-1.772952	0.738105
C	-3.123389	1.534655	-0.084081
C	1.680864	-1.964707	0.419022
C	2.486711	-0.733774	0.121508
C	2.242363	0.447478	0.806906
C	3.472748	-0.709750	-0.851509
C	4.192401	0.441912	-1.116632
C	2.955405	1.598236	0.538279
C	3.941973	1.608002	-0.426799
H	-1.759163	-1.102427	-1.010489
H	-2.900374	-0.715987	1.834556
H	-4.378298	-3.512984	1.438502
H	-2.912959	-4.226778	0.774962
H	-2.819694	-3.121971	2.146088
H	-3.978833	-1.544124	-1.718808
H	-3.782008	-3.282256	-1.524273
H	-5.130842	-2.458680	-0.746631
H	-4.792037	0.312472	-0.060034
H	2.102423	-2.839330	-0.072499
H	1.666553	-2.166416	1.489765
H	4.504586	2.508818	-0.637084

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.719973
Cl2	C16	1.720471
F3	C19	1.333492
F4	C20	1.333496
F5	C21	1.332971
F6	C22	1.332676
O7	C17	1.428741
O7	C15	1.336888
O8	C15	1.205948
C9	C13	1.509371
C9	C12	1.508147
C9	C10	1.521115
C9	C11	1.490202
C10	C11	1.512681
C10	H24	1.084043
C10	C15	1.474501
C11	H25	1.087507
C11	C14	1.479483
C12	H27	1.091501
C12	H28	1.087199
C12	H26	1.091375
C13	H29	1.090718
C13	H30	1.091489
C13	H31	1.091888
C14	C16	1.325506
C14	H32	1.084507
C17	H34	1.089671
C17	C18	1.501033
C17	H33	1.088242
C18	C20	1.385499
C18	C19	1.387383
C19	C22	1.380157
C20	C21	1.383660
C21	C23	1.377806
C22	C23	1.380140
C23	H35	1.082692

Solvation input


CPCM Dielectric	-0.01984971Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16504491	Eh
Nuclear Repulsion	2307.19102664	Eh
Electronic Energy	-4356.35607155	Eh
One Electron Energy	-7411.23064443	Eh
Two Electron Energy	3054.87457289	Eh
Potential Energy	-4092.70837085	Eh
Kinetic Energy	2043.54332594	Eh
Virial Ratio	2.00275097
Dispersion correction	-0.018273510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.36649	26.95748	-0.40901
y	-28.87530	28.14071	-0.73460
z	2.87681	-3.60343	-0.72662
μ [Debye]			2.82459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16504491	Eh
Final Single Point Energy	-2049.18331842
CPCM Dielectric	-0.01984971	Eh
Nuclear Repulsion	2307.19102664	Eh
Dispersion correction	-0.018273510	Eh

Report data

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